Compound Detail

CHEMBL1641688

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Cc1ccc2c(N=C3NCCN3)n[nH]c2c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1641688
Phase	Preclinical
Structure Type	MOL
InChI Key	QTHCZRXTFWGUEF-UHFFFAOYSA-N
Parent Compound	CHEMBL1739218
Active Moiety	CHEMBL1739218

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

215.3

MW (Da)

1.05

ALogP

HBA

HBD

65.1

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.75

IC50 1 meas. best 4.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	6.75	6.75	176.0	1
Nischarin CHEMBL5221	Ki	6.49	6.49	325.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.29	6.29	508.0	1
Nischarin CHEMBL5221	IC50	4.78	4.78	16600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-2	Ki	=	176.0	nM	6.75	Displacement of [3H]RX821002 from alpha2 adrenergic receptor in Sprague-Dawley r...	21129985
Nischarin	Ki	=	325.0	nM	6.49	Displacement of [3H]2BFI from imidazoline I1 receptor in Sprague-Dawley rat brai...	21129985
Adrenergic receptor alpha-1	Ki	=	508.0	nM	6.29	Displacement of [3H]prazosin from alpha1 adrenergic receptor in Sprague-Dawley r...	21129985
Nischarin	IC50	=	16600.0	nM	4.78	Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat...	21129985

PubMed	DOI	Target Context	# Activities
21129985	10.1016/j.bmc.2010.11.020	Nischarin	2
21129985	10.1016/j.bmc.2010.11.020	Adrenergic receptor alpha-1	1
21129985	10.1016/j.bmc.2010.11.020	Adrenergic receptor alpha-2	1
21129985	10.1016/j.bmc.2010.11.020	Unchecked	1

Data from ChEMBL 36 via Core Engine